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Showing metabocard for 4,6-Bis(methylthio)hexanoic acid (HMDB0257963)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:07:14 UTC
Update Date2021-09-26 23:14:36 UTC
HMDB IDHMDB0257963
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,6-Bis(methylthio)hexanoic acid
Description4,6-bis(methylsulfanyl)hexanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 4,6-bis(methylsulfanyl)hexanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,6-bis(methylthio)hexanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,6-Bis(methylthio)hexanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)


  Mrv1652309112121072D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)

HMDB0257963
     RDKit          3D
4,6-Bis(methylthio)hexanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9733   -0.8474   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    0.2283   -0.2143 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.3803    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.4158    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5046    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -0.7868    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -0.4773   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -1.7476   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -2.2665   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -2.3279   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.4439   -0.9631 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.1637   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -1.4688   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -1.5063    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -0.1953   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.3026    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.4561    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.4515    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.0089    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    1.1292    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -1.4365   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.3347    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    0.1802   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.0449   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -2.6300    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    3.3685    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    3.8924   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    3.3319    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)


  Mrv1652309112121072D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257963

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(CCC(O)=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S2/c1-11-6-5-7(12-2)3-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

> <INCHI_KEY>
YNCBLMJCJJLPEK-UHFFFAOYSA-N

> <FORMULA>
C8H16O2S2

> <MOLECULAR_WEIGHT>
208.33

> <EXACT_MASS>
208.059172103

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.997827971616125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-bis(methylsulfanyl)hexanoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0876842256666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.877787295235891

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
56.036600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-bis(methylsulfanyl)hexanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)

HMDB0257963
     RDKit          3D
4,6-Bis(methylthio)hexanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.9733   -0.8474   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    0.2283   -0.2143 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -0.3803    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.4158    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5046    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -0.7868    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -0.4773   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -1.7476   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515   -2.2665   -2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -2.3279   -0.6648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.4439   -0.9631 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.1637   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272   -1.4688   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101   -1.5063    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -0.1953   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.3026    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.4561    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.4515    1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    0.0089    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    1.1292    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -1.4365   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.3347    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    0.1802   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.0449   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -2.6300    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    3.3685    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    3.8924   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    3.3319    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
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PDB for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.930   4.001   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      10.931   6.311   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      12.265   7.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)

COMPND    HMDB0257963
HETATM    1  C1  UNL     1       3.973  -0.847  -0.441  1.00  0.00           C  
HETATM    2  S1  UNL     1       2.515   0.228  -0.214  1.00  0.00           S  
HETATM    3  C2  UNL     1       1.596  -0.380   1.220  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.387   0.416   1.535  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.661   0.505   0.494  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.270  -0.787   0.045  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.336  -0.477  -1.018  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.933  -1.748  -1.464  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.551  -2.266  -2.536  1.00  0.00           O  
HETATM   10  O2  UNL     1      -3.913  -2.328  -0.665  1.00  0.00           O  
HETATM   11  S2  UNL     1      -0.074   1.444  -0.963  1.00  0.00           S  
HETATM   12  C8  UNL     1       0.150   3.164  -0.365  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.827  -1.469  -1.346  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.110  -1.506   0.451  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.868  -0.195  -0.587  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.286  -0.303   2.105  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.358  -1.456   1.045  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.692   1.451   1.806  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.051   0.009   2.484  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.492   1.129   0.920  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.537  -1.436  -0.476  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.730  -1.335   0.887  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.121   0.180  -0.604  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.875   0.045  -1.876  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.675  -2.630   0.283  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.652   3.368   0.403  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.031   3.892  -1.180  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.140   3.332   0.057  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   11   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   10
CONECT   10   25
CONECT   11   12
CONECT   12   26   27   28
END
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SMILES for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)

CSCCC(CCC(O)=O)SC
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INCHI for HMDB0257963 (4,6-Bis(methylthio)hexanoic acid)

InChI=1S/C8H16O2S2/c1-11-6-5-7(12-2)3-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,6-Bis(methylsulfanyl)hexanoateGenerator
4,6-Bis(methylsulphanyl)hexanoateGenerator
4,6-Bis(methylsulphanyl)hexanoic acidGenerator
4,6-Bis(methylthio)hexanoateGenerator
Chemical FormulaC8H16O2S2
Average Molecular Weight208.33
Monoisotopic Molecular Weight208.059172103
IUPAC Name4,6-bis(methylsulfanyl)hexanoic acid
Traditional Name4,6-bis(methylsulfanyl)hexanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC(CCC(O)=O)SC
InChI Identifier
InChI=1S/C8H16O2S2/c1-11-6-5-7(12-2)3-4-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChI KeyYNCBLMJCJJLPEK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Thia fatty acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.91ALOGPS
logP2.09ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.04 m³·mol⁻¹ChemAxon
Polarizability23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.31230932474
DeepCCS[M-H]-137.73530932474
DeepCCS[M-2H]-175.33230932474
DeepCCS[M+Na]+150.59830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4,6-Bis(methylthio)hexanoic acidCSCCC(CCC(O)=O)SC2988.4Standard polar33892256
4,6-Bis(methylthio)hexanoic acidCSCCC(CCC(O)=O)SC1638.1Standard non polar33892256
4,6-Bis(methylthio)hexanoic acidCSCCC(CCC(O)=O)SC1790.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Bis(methylthio)hexanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-6900000000-14418bc45b442e0d121e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Bis(methylthio)hexanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Bis(methylthio)hexanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4,6-Bis(methylthio)hexanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23253566
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57516541
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]